1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide

C13H16N2O4S — CID 126783536

IUPAC1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESO=C1NCCc2ccc(S(=O)(=O)NC3CCOC3)cc21
InChIInChI=1S/C13H16N2O4S/c16-13-12-7-11(2-1-9(12)3-5-14-13)20(17,18)15-10-4-6-19-8-10/h1-2,7,10,15H,3-6,8H2,(H,14,16)
InChIKeyKJBVXBFMALAVCH-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.04
Rot. Bonds3

About 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide

1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide (PubChem CID 126783536) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
PubChem CID126783536
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESO=C1NCCc2ccc(S(=O)(=O)NC3CCOC3)cc21
InChIInChI=1S/C13H16N2O4S/c16-13-12-7-11(2-1-9(12)3-5-14-13)20(17,18)15-10-4-6-19-8-10/h1-2,7,10,15H,3-6,8H2,(H,14,16)
InChIKeyKJBVXBFMALAVCH-UHFFFAOYSA-N
XLogP0.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The IUPAC name of 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide (CID 126783536) is 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The canonical SMILES for 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide is O=C1NCCc2ccc(S(=O)(=O)NC3CCOC3)cc21.
What is the InChIKey of 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The InChIKey is KJBVXBFMALAVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-13-12-7-11(2-1-9(12)3-5-14-13)20(17,18)15-10-4-6-19-8-10/h1-2,7,10,15H,3-6,8H2,(H,14,16).
What are the key properties of 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide has a molecular weight of 296.35 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 126783536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).